logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


KEYORGANICS-ZINC04054450

 MMsINC code: MMs02120242
Type: Neutral
Formula: C16H25N3O2
SMILES:   O=[N+]([O-])c1ccc(N2CCN(CC2)CCCCCC)cc1
InChI:   InChI=1/C16H25N3O2/c1-2-3-4-5-10-17-11-13-18(14-12-17)15-6-8-16(9-7-15)19(20)21/h6-9H,2-5,10-14H2,1H3

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=125.881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.395 g/mol  logS: -4.22389  SlogP: 3.2971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330155  Sterimol/B1: 2.58319  Sterimol/B2: 2.68255  Sterimol/B3: 3.96169
  Sterimol/B4: 5.53958  Sterimol/L: 20.1481 
 
 Surface and Volume Properties
  Accessible surface: 575.686  Positive charged surface: 396.099  Negative charged surface: 179.587  Volume: 300.375
  Hydrophobic surface: 455.873  Hydrophilic surface: 119.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02120243
KEYORGANICS-ZINC04054450